CID 122178979

Chembl3581612

Structural Information

Molecular Formula
C32H44O6
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](OC5=O)[C@H]6C(O6)(C)C)C)C
InChI
InChI=1S/C32H44O6/c1-17(33)36-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(37-27(18)35)26-29(4,5)38-26/h10,12,14,18-20,22-23,25-26H,9,11,13,15-16H2,1-8H3/t18-,19-,20+,22+,23-,25+,26-,30-,31+,32-/m0/s1
InChIKey
XSENKEHAQYTOPY-QAPXOFNMSA-N
Compound name
[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.3138 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.32108 212.8
[M+Na]+ 547.30302 221.5
[M-H]- 523.30652 224.5
[M+NH4]+ 542.34762 227.5
[M+K]+ 563.27696 221.3
[M+H-H2O]+ 507.31106 210.6
[M+HCOO]- 569.31200 215.5
[M+CH3COO]- 583.32765 220.9
[M+Na-2H]- 545.28847 210.1
[M]+ 524.31325 219.2
[M]- 524.31435 219.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.